CAS 5934-29-2|(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride|L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE|L-histidin hydrate hydrochloride|L-α-Amino-β-(4-imidazolyl)pr...

General Information

Structure

Molecular Formula

C₆H₁₂ClN₃O₃

Molecular Mass

209.63078

Exact Mass

209.05671894

Charge

InChI

InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1

InChIKey

CMXXUDSWGMGYLZ-XRIGFGBMSA-N

Canonic Smiles

N[C@H](C(=O)O)Cc1c[nH]cn1.O.Cl

Isomeric Smiles

O.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O

Calculated Properties

JChem

Acid pKa

1.8547646

H Acceptors

H Donor

LogD (pH = 5.5)

-3.85503

LogD (pH = 7.4)

-3.2925096

Log P

-3.293445

Molar Refractivity

37.4933

Polarizability

14.774462

Polar Surface Area

92.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride

IUPAC Traditional name

L-histidin hydrate hydrochloride

Synonyms

L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATEL-α-Amino-β-(4-imidazolyl)propionic acid monohydrochlorideL-α-Amino-β-(4-imidazolyl)propionic acid monohydrochlorideL-Histidine monohydrochloride monohydrateL-α-氨基-β-(4-咪唑基)丙酸单盐酸盐L-组氨酸单盐酸盐一水合物(S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride hydrateL-组氨酸盐酸盐单水合物H-His-OH.HCl.H2O

Names and Identifiers

Registration numbers

CAS Number

5934-29-2

PubChem CID

165377

PubChem SID

1620886712487798424895617

MDL Number

MFCD00151027

Beilstein Number

4168261